2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine

C18H28BrNO — CID 63403474

IUPAC2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine
SMILESCCCNC1CCCCCC1CCOc1cccc(Br)c1
InChIInChI=1S/C18H28BrNO/c1-2-12-20-18-10-5-3-4-7-15(18)11-13-21-17-9-6-8-16(19)14-17/h6,8-9,14-15,18,20H,2-5,7,10-13H2,1H3
InChIKeyKDXHEIRURKBFSB-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.17
Rot. Bonds7

About 2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine

2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine (PubChem CID 63403474) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine
PubChem CID63403474
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine
SMILESCCCNC1CCCCCC1CCOc1cccc(Br)c1
InChIInChI=1S/C18H28BrNO/c1-2-12-20-18-10-5-3-4-7-15(18)11-13-21-17-9-6-8-16(19)14-17/h6,8-9,14-15,18,20H,2-5,7,10-13H2,1H3
InChIKeyKDXHEIRURKBFSB-UHFFFAOYSA-N
XLogP5.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-phenoxypropyl)-N-propylcyclohexan-1-amine
CID 62937483
N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)cyclopentan-1-amine
CID 114179259
1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane
CID 63459314
2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-N-propylcyclopentan-1-amine
CID 79576350
2-(3-phenoxypropyl)-N-propylcyclopentan-1-amine
CID 62937136
2-[2-(4-bromophenoxy)ethyl]-N-ethylcycloheptan-1-amine
CID 63403341
2-[2-(3,5-dimethylphenoxy)ethyl]-N-propylcyclopentan-1-amine
CID 79572785
2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine
CID 64632982
2-[2-(5-fluoro-2-methylphenoxy)ethyl]-N-propylcyclopentan-1-amine
CID 102981137
2-[[(3-bromophenyl)methyl-methylamino]methyl]-N-propylcyclopentan-1-amine
CID 62609650
N-[2-(3-bromophenoxy)ethyl]-2,6-dimethylpiperidin-1-amine
CID 83021328
2-[(2-bromophenyl)methyl]-N-propylcyclohexan-1-amine
CID 63399753

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine?
The IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine (CID 63403474) is 2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine is CCCNC1CCCCCC1CCOc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine?
The InChIKey is KDXHEIRURKBFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-2-12-20-18-10-5-3-4-7-15(18)11-13-21-17-9-6-8-16(19)14-17/h6,8-9,14-15,18,20H,2-5,7,10-13H2,1H3.
What are the key properties of 2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine?
2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine has a molecular weight of 354.33 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine is sourced from PubChem (CID 63403474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).